methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate

C12H10N2O2S — CID 123911729

IUPACmethyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1CSc1ccccc1-2
InChIInChI=1S/C12H10N2O2S/c1-16-12(15)11-8-6-17-9-5-3-2-4-7(9)10(8)13-14-11/h2-5H,6H2,1H3,(H,13,14)
InChIKeyQCWVLWOJNQXVGF-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.47
Rot. Bonds1

About methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate

methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate (PubChem CID 123911729) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate
PubChem CID123911729
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Namemethyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1CSc1ccccc1-2
InChIInChI=1S/C12H10N2O2S/c1-16-12(15)11-8-6-17-9-5-3-2-4-7(9)10(8)13-14-11/h2-5H,6H2,1H3,(H,13,14)
InChIKeyQCWVLWOJNQXVGF-UHFFFAOYSA-N
XLogP2.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide
CID 6625708
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide
CID 22520545
methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate
CID 12826582
methyl 7-oxo-2,4-dihydrothiopyrano[4,3-c]pyrazole-3-carboxylate
CID 84679040
methyl 7-(4-bromophenyl)-9-hydroxy-6H-benzo[c]thiochromene-10-carboxylate
CID 11144400
methyl 8-oxo-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carboxylate
CID 123672683
methyl 2-(2,4-dihydrochromeno[4,3-c]pyrazole-3-carbonylamino)-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 75488971
3,4,5-trimethoxy-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 4279938
methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 82087785
N-(2-methoxyethyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20953968
ethyl 7-methoxy-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxylate
CID 82250216
1-benzothiophen-3-one
CID 10986413

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate (CID 123911729) is methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate is COC(=O)c1[nH]nc2c1CSc1ccccc1-2.
What is the InChIKey of methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate?
The InChIKey is QCWVLWOJNQXVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-16-12(15)11-8-6-17-9-5-3-2-4-7(9)10(8)13-14-11/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate?
methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate has a molecular weight of 246.29 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate is sourced from PubChem (CID 123911729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).